3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 308961
• Molecular Formular: C8H12BrN3O
• Molecular Mass: 246.10438
• Monoisotopic Mass: 245.01637402
• SMILES: n1(nc(c(c1C)Br)C)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1nc(c(c1C)Br)C
• InChI: InChI=1S/C8H12BrN3O/c1-5-8(9)6(2)12(11-5)4-3-7(10)13/h3-4H2,1-2H3,(H2,10,13)
• InChIKey: UYFIVANAHNITRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
• Synonyms: 3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanamide

Database IDs

• CAS Number: 1177284-74-0
• MDL Number: MFCD12030832

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4080606
• LogD (pH = 7.4): 0.40883356
• Log P: 0.40884343
• Molar Refractivity: 64.9316 cm^3
• Polarizability: 20.351023 Å^3
• Polar Surface Area: 60.91 Å^2